N-methyl-2-(naphthalen-2-ylmethoxyimino)-1-quinolin-3-ylcyclohexane-1-carbothioamide

C28H27N3OS — CID 54080544

IUPACN-methyl-2-(naphthalen-2-ylmethoxyimino)-1-quinolin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cnc3ccccc3c2)CCCCC1=NOCc1ccc2ccccc2c1
InChIInChI=1S/C28H27N3OS/c1-29-27(33)28(24-17-23-10-4-5-11-25(23)30-18-24)15-7-6-12-26(28)31-32-19-20-13-14-21-8-2-3-9-22(21)16-20/h2-5,8-11,13-14,16-18H,6-7,12,15,19H2,1H3,(H,29,33)
InChIKeyMMUBNHZPFLSWNL-UHFFFAOYSA-N
MW453.61 g/mol
LogP6.32
Rot. Bonds5

About N-methyl-2-(naphthalen-2-ylmethoxyimino)-1-quinolin-3-ylcyclohexane-1-carbothioamide

N-methyl-2-(naphthalen-2-ylmethoxyimino)-1-quinolin-3-ylcyclohexane-1-carbothioamide (PubChem CID 54080544) has the molecular formula C28H27N3OS and a molecular weight of 453.61 g/mol. Its IUPAC name is N-methyl-2-(naphthalen-2-ylmethoxyimino)-1-quinolin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound NameN-methyl-2-(naphthalen-2-ylmethoxyimino)-1-quinolin-3-ylcyclohexane-1-carbothioamide
PubChem CID54080544
Molecular FormulaC28H27N3OS
Molecular Weight453.61 g/mol
Exact Mass453.19
IUPAC NameN-methyl-2-(naphthalen-2-ylmethoxyimino)-1-quinolin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cnc3ccccc3c2)CCCCC1=NOCc1ccc2ccccc2c1
InChIInChI=1S/C28H27N3OS/c1-29-27(33)28(24-17-23-10-4-5-11-25(23)30-18-24)15-7-6-12-26(28)31-32-19-20-13-14-21-8-2-3-9-22(21)16-20/h2-5,8-11,13-14,16-18H,6-7,12,15,19H2,1H3,(H,29,33)
InChIKeyMMUBNHZPFLSWNL-UHFFFAOYSA-N
XLogP6.32
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(naphthalen-2-ylmethoxyimino)-1-quinolin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of N-methyl-2-(naphthalen-2-ylmethoxyimino)-1-quinolin-3-ylcyclohexane-1-carbothioamide (CID 54080544) is N-methyl-2-(naphthalen-2-ylmethoxyimino)-1-quinolin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for N-methyl-2-(naphthalen-2-ylmethoxyimino)-1-quinolin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for N-methyl-2-(naphthalen-2-ylmethoxyimino)-1-quinolin-3-ylcyclohexane-1-carbothioamide is CNC(=S)C1(c2cnc3ccccc3c2)CCCCC1=NOCc1ccc2ccccc2c1.
What is the InChIKey of N-methyl-2-(naphthalen-2-ylmethoxyimino)-1-quinolin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is MMUBNHZPFLSWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3OS/c1-29-27(33)28(24-17-23-10-4-5-11-25(23)30-18-24)15-7-6-12-26(28)31-32-19-20-13-14-21-8-2-3-9-22(21)16-20/h2-5,8-11,13-14,16-18H,6-7,12,15,19H2,1H3,(H,29,33).
What are the key properties of N-methyl-2-(naphthalen-2-ylmethoxyimino)-1-quinolin-3-ylcyclohexane-1-carbothioamide?
N-methyl-2-(naphthalen-2-ylmethoxyimino)-1-quinolin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 453.61 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(naphthalen-2-ylmethoxyimino)-1-quinolin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 54080544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).